(1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase ID: 305773
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)CC(=C)[C@@H](CC1)C3)O)C)(C(=O)O)C
• Canonical SMILES: C=C1C[C@@]23C[C@@H]1CC[C@@]3(O)[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
• InChI: InChI=1S/C20H30O3/c1-13-11-19-9-6-15-17(2,16(21)22)7-4-8-18(15,3)20(19,23)10-5-14(13)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,17-,18-,19-,20-/m1/s1
• InChIKey: GQFVICMVZLJUEP-KXLCKMJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC Traditional name: (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• Synonyms: Pterokaurane L3; Pterokaurene L3

Database IDs

• CAS Number: 77658-38-9

CALCULATED PROPERTIES

• Acid pKa: 4.7040243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9447794
• LogD (pH = 7.4): 1.167013
• Log P: 3.8044384
• Molar Refractivity: 88.7377 cm^3
• Polarizability: 35.538048 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder